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IBS-ZINC00216144

 MMsINC code: MMs01732772
Type: Neutral
Formula: C9H8BrN5O
SMILES:   Brc1cc2c(NC(=NC2=O)NC(N)=N)cc1
InChI:   InChI=1/C9H8BrN5O/c10-4-1-2-6-5(3-4)7(16)14-9(13-6)15-8(11)12/h1-3H,(H5,11,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.647638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.101 g/mol  logS: -3.65834  SlogP: 0.85387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00389729  Sterimol/B1: 2.11968  Sterimol/B2: 2.23127  Sterimol/B3: 3.1073
  Sterimol/B4: 5.48117  Sterimol/L: 14.2686 
 
 Surface and Volume Properties
  Accessible surface: 424.88  Positive charged surface: 211.694  Negative charged surface: 213.186  Volume: 206.125
  Hydrophobic surface: 206.611  Hydrophilic surface: 218.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01732773
IBS-ZINC00216144